Information card for entry 4029760

Structure parameters

• Formula: C27 H28 I N3 O3 Pd
• Calculated formula: C27 H28 I N3 O3 Pd
• SMILES: [Pd]12(I)(=C3N(c4ccccc4N3c3cccc(OC)c3c3c(NC(=O)C)cccc3OC)C)[CH2]=[CH]1C2
• Title of publication: Synthesis of chiral mono(N-heterocyclic carbene) palladium and gold complexes with a 1,1'-biphenyl scaffold and their applications in catalysis.
• Authors of publication: Liu, Lian-Jun; Wang, Feijun; Wang, Wenfeng; Zhao, Mei-Xin; Shi, Min
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2011
• Journal volume: 7
• Pages of publication: 555 - 564
• a: 9.8872 ± 0.0008 Å
• b: 16.8643 ± 0.0014 Å
• c: 16.8744 ± 0.0015 Å
• α: 90°
• β: 100.713 ± 0.002°
• γ: 90°
• Cell volume: 2764.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No